2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide

C35H28N4O6S — CID 171355229

IUPAC2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(OC)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1
InChIInChI=1S/C35H28N4O6S/c1-44-29-16-3-23(4-17-29)5-20-33(40)26-6-12-27(13-7-26)36-34(41)22-46-35-37-31(24-8-14-28(15-9-24)39(42)43)21-32(38-35)25-10-18-30(45-2)19-11-25/h3-21H,22H2,1-2H3,(H,36,41)/b20-5+
InChIKeyKPKRLWYZFDVXJV-DENHBWNVSA-N
MW632.70 g/mol
LogP7.36
Rot. Bonds12

About 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide

2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 171355229) has the molecular formula C35H28N4O6S and a molecular weight of 632.70 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID171355229
Molecular FormulaC35H28N4O6S
Molecular Weight632.70 g/mol
Exact Mass632.17
IUPAC Name2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(OC)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1
InChIInChI=1S/C35H28N4O6S/c1-44-29-16-3-23(4-17-29)5-20-33(40)26-6-12-27(13-7-26)36-34(41)22-46-35-37-31(24-8-14-28(15-9-24)39(42)43)21-32(38-35)25-10-18-30(45-2)19-11-25/h3-21H,22H2,1-2H3,(H,36,41)/b20-5+
InChIKeyKPKRLWYZFDVXJV-DENHBWNVSA-N
XLogP7.36
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 171355229) is 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(OC)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is KPKRLWYZFDVXJV-DENHBWNVSA-N. The full InChI is InChI=1S/C35H28N4O6S/c1-44-29-16-3-23(4-17-29)5-20-33(40)26-6-12-27(13-7-26)36-34(41)22-46-35-37-31(24-8-14-28(15-9-24)39(42)43)21-32(38-35)25-10-18-30(45-2)19-11-25/h3-21H,22H2,1-2H3,(H,36,41)/b20-5+.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide?
2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 632.70 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 171355229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).